3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane

C20H28BClO2 — CID 141379648

IUPAC3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane
SMILESCCc1cccc(C[C@@H](Cl)B2OC3(C)CCC4CC3(O2)C4(C)C)c1
InChIInChI=1S/C20H28BClO2/c1-5-14-7-6-8-15(11-14)12-17(22)21-23-19(4)10-9-16-13-20(19,24-21)18(16,2)3/h6-8,11,16-17H,5,9-10,12-13H2,1-4H3/t16?,17-,19?,20?/m1/s1
InChIKeyZTNGQFQJWHMJNL-KWTWZXGMSA-N
MW346.71 g/mol
LogP4.81
Rot. Bonds4

About 3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane

3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane (PubChem CID 141379648) has the molecular formula C20H28BClO2 and a molecular weight of 346.71 g/mol. Its IUPAC name is 3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane.

Molecular Properties

Compound Name3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane
PubChem CID141379648
Molecular FormulaC20H28BClO2
Molecular Weight346.71 g/mol
Exact Mass346.19
IUPAC Name3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane
SMILESCCc1cccc(C[C@@H](Cl)B2OC3(C)CCC4CC3(O2)C4(C)C)c1
InChIInChI=1S/C20H28BClO2/c1-5-14-7-6-8-15(11-14)12-17(22)21-23-19(4)10-9-16-13-20(19,24-21)18(16,2)3/h6-8,11,16-17H,5,9-10,12-13H2,1-4H3/t16?,17-,19?,20?/m1/s1
InChIKeyZTNGQFQJWHMJNL-KWTWZXGMSA-N
XLogP4.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.71
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane?
The IUPAC name of 3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane (CID 141379648) is 3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane.
What is the SMILES notation for 3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane?
The canonical SMILES for 3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane is CCc1cccc(C[C@@H](Cl)B2OC3(C)CCC4CC3(O2)C4(C)C)c1.
What is the InChIKey of 3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane?
The InChIKey is ZTNGQFQJWHMJNL-KWTWZXGMSA-N. The full InChI is InChI=1S/C20H28BClO2/c1-5-14-7-6-8-15(11-14)12-17(22)21-23-19(4)10-9-16-13-20(19,24-21)18(16,2)3/h6-8,11,16-17H,5,9-10,12-13H2,1-4H3/t16?,17-,19?,20?/m1/s1.
What are the key properties of 3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane?
3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane has a molecular weight of 346.71 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-chloro-2-(3-ethylphenyl)ethyl]-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decane is sourced from PubChem (CID 141379648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).